UHN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.47Å | 1.52Å | |
| C17 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | S02 | sing | 1.76Å | 1.84Å | |
| C04 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | N03 | sing | 1.47Å | 1.53Å | |
| S02 | O01 | doub | 1.42Å | 1.47Å | |
| S02 | N03 | sing | 1.66Å | 1.71Å | |
| S02 | O22 | doub | 1.42Å | 1.46Å | |
| C05 | C06 | sing | 1.53Å | 1.47Å | |
| N03 | C08 | sing | 1.47Å | 1.52Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C10 | N09 | sing | 1.47Å | 1.28Å | |
| C10 | C11 | sing | 1.54Å | 1.62Å | |
| C06 | N09 | sing | 1.47Å | 1.24Å | |
| C06 | C07 | sing | 1.53Å | 1.46Å | |
| N09 | C13 | sing | 1.48Å | 1.52Å | |
| C11 | C12 | sing | 1.55Å | 1.25Å | |
| C13 | C12 | sing | 1.55Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | O1 | doub | 1.21Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C20 | 122.3° | 120.1° |
| C18 | C17 | C16 | 115.7° | 120.2° |
| C17 | C18 | H22 | 122.6° | 120.0° |
| C17 | C18 | O1 | 114.8° | 120.0° |
| C20 | C17 | C16 | 122.0° | 119.7° |
| C17 | C20 | C21 | 118.0° | 119.8° |
| C17 | C20 | H6 | 121.0° | 120.1° |
| C17 | C16 | C15 | 119.8° | 119.9° |
| C17 | C16 | H21 | 120.1° | 120.0° |
| C20 | C21 | C14 | 119.6° | 120.2° |
| C21 | C20 | H6 | 121.0° | 120.1° |
| C20 | C21 | H7 | 120.2° | 119.9° |
| C16 | C15 | C14 | 119.1° | 120.2° |
| C16 | C15 | H5 | 120.5° | 119.9° |
| C15 | C16 | H21 | 120.1° | 120.1° |
| C21 | C14 | C15 | 121.5° | 120.3° |
| C21 | C14 | S02 | 122.6° | 119.8° |
| C14 | C21 | H7 | 120.2° | 119.9° |
| C15 | C14 | S02 | 115.9° | 119.9° |
| C14 | C15 | H5 | 120.4° | 119.9° |
| C14 | S02 | O01 | 110.4° | 106.4° |
| C14 | S02 | N03 | 106.9° | 107.2° |
| C14 | S02 | O22 | 110.3° | 106.4° |
| C05 | C04 | N03 | 110.7° | 108.7° |
| C04 | C05 | C06 | 114.4° | 109.3° |
| C05 | C04 | H8 | 109.2° | 109.6° |
| C05 | C04 | H9 | 109.2° | 109.6° |
| C04 | C05 | H10 | 108.2° | 109.5° |
| C04 | C05 | H11 | 108.2° | 109.5° |
| C04 | N03 | S02 | 123.1° | 120.6° |
| C04 | N03 | C08 | 105.9° | 118.7° |
| N03 | C04 | H8 | 109.2° | 109.6° |
| N03 | C04 | H9 | 109.2° | 109.6° |
| O01 | S02 | N03 | 113.2° | 106.4° |
| O01 | S02 | O22 | 102.0° | 123.1° |
| N03 | S02 | O22 | 114.1° | 106.4° |
| S02 | N03 | C08 | 118.2° | 120.7° |
| C05 | C06 | N09 | 100.2° | 109.5° |
| C05 | C06 | C07 | 111.7° | 109.5° |
| C06 | C05 | H10 | 108.2° | 109.5° |
| C06 | C05 | H11 | 108.2° | 109.5° |
| C05 | C06 | H12 | 107.4° | 109.4° |
| N03 | C08 | C07 | 109.8° | 108.8° |
| N03 | C08 | H15 | 109.4° | 109.6° |
| N03 | C08 | H16 | 109.4° | 109.7° |
| C08 | C07 | C06 | 114.8° | 109.3° |
| C08 | C07 | H13 | 108.1° | 109.5° |
| C08 | C07 | H14 | 108.1° | 109.6° |
| C07 | C08 | H15 | 109.4° | 109.6° |
| C07 | C08 | H16 | 109.4° | 109.6° |
| N09 | C10 | C11 | 109.5° | 107.3° |
| C10 | N09 | C06 | 114.3° | 111.0° |
| C10 | N09 | C13 | 103.8° | 108.5° |
| N09 | C10 | H1 | 109.5° | 109.9° |
| N09 | C10 | H2 | 109.5° | 109.9° |
| C10 | C11 | C12 | 108.5° | 103.0° |
| C11 | C10 | H1 | 109.5° | 109.9° |
| C11 | C10 | H2 | 109.5° | 109.9° |
| C10 | C11 | H17 | 109.7° | 110.7° |
| C10 | C11 | H18 | 109.7° | 110.7° |
| N09 | C06 | C07 | 118.8° | 109.5° |
| C06 | N09 | C13 | 108.6° | 111.0° |
| N09 | C06 | H12 | 110.7° | 109.5° |
| C07 | C06 | H12 | 107.5° | 109.5° |
| C06 | C07 | H13 | 108.1° | 109.5° |
| C06 | C07 | H14 | 108.1° | 109.5° |
| N09 | C13 | C12 | 106.7° | 104.8° |
| N09 | C13 | H3 | 110.2° | 110.4° |
| N09 | C13 | H4 | 110.2° | 110.5° |
| C11 | C12 | C13 | 105.9° | 101.7° |
| C12 | C11 | H17 | 109.7° | 110.7° |
| C12 | C11 | H18 | 109.7° | 110.7° |
| C11 | C12 | H19 | 110.3° | 111.0° |
| C11 | C12 | H20 | 110.3° | 111.0° |
| C12 | C13 | H3 | 110.2° | 110.4° |
| C12 | C13 | H4 | 110.2° | 110.3° |
| C13 | C12 | H19 | 110.3° | 111.0° |
| C13 | C12 | H20 | 110.4° | 111.0° |
| H1 | C10 | H2 | 109.5° | 110.0° |
| H3 | C13 | H4 | 109.5° | 110.3° |
| H8 | C04 | H9 | 109.5° | 109.7° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H13 | C07 | H14 | 109.4° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.6° |
| H17 | C11 | H18 | 109.5° | 110.8° |
| H19 | C12 | H20 | 109.5° | 110.9° |
| H22 | C18 | O1 | 122.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C20 | C16 | 179.3° | 179.8° |
| C18 | C17 | C20 | C21 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 179.4° | 179.8° |
| C18 | C17 | C20 | H6 | 0.1° | 0.2° |
| C18 | C17 | C16 | H21 | 0.6° | 0.2° |
| C17 | C18 | H22 | O1 | 180.0° | 180.0° |
| C17 | C20 | C21 | H6 | 180.0° | 179.8° |
| C20 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C20 | C21 | C14 | 1.4° | 0.5° |
| C17 | C20 | C21 | H7 | 178.6° | 180.0° |
| C20 | C17 | C16 | H21 | 179.9° | 180.0° |
| C20 | C17 | C18 | H22 | 167.0° | 180.0° |
| C20 | C17 | C18 | O1 | 13.0° | 0.1° |
| C16 | C17 | C20 | C21 | 0.9° | 0.2° |
| C17 | C16 | C15 | H21 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H5 | 179.9° | 179.7° |
| C16 | C17 | C20 | H6 | 179.1° | 180.0° |
| C16 | C17 | C18 | H22 | 13.7° | 0.2° |
| C16 | C17 | C18 | O1 | 166.3° | 179.8° |
| C20 | C21 | C14 | H7 | 180.0° | 179.5° |
| C20 | C21 | C14 | C15 | 1.2° | 0.5° |
| C20 | C21 | C14 | S02 | 179.3° | 179.5° |
| C16 | C15 | C14 | C21 | 0.4° | 0.2° |
| C16 | C15 | C14 | H5 | 180.0° | 179.8° |
| C16 | C15 | C14 | S02 | 179.9° | 179.8° |
| C21 | C14 | C15 | S02 | 179.5° | 180.0° |
| C21 | C14 | S02 | O01 | 24.1° | 23.5° |
| C21 | C14 | S02 | N03 | 99.4° | 90.0° |
| C21 | C14 | S02 | O22 | 136.1° | 156.5° |
| C21 | C14 | C15 | H5 | 179.6° | 180.0° |
| C14 | C21 | C20 | H6 | 178.6° | 179.7° |
| C15 | C14 | S02 | O01 | 156.4° | 156.4° |
| C15 | C14 | S02 | N03 | 80.1° | 90.0° |
| C15 | C14 | S02 | O22 | 44.4° | 23.5° |
| C15 | C14 | C21 | H7 | 178.8° | 180.0° |
| C14 | C15 | C16 | H21 | 179.9° | 180.0° |
| C14 | S02 | N03 | C04 | 56.7° | 90.0° |
| C14 | S02 | O01 | N03 | 119.8° | 114.1° |
| C14 | S02 | O01 | O22 | 117.2° | 123.0° |
| C14 | S02 | N03 | O22 | 122.2° | 113.5° |
| C14 | S02 | N03 | C08 | 79.3° | 90.0° |
| S02 | C14 | C15 | H5 | 0.1° | 0.0° |
| S02 | C14 | C21 | H7 | 0.7° | 0.0° |
| C05 | C04 | N03 | H8 | 120.2° | 119.8° |
| C05 | C04 | N03 | H9 | 120.2° | 119.8° |
| C05 | C04 | N03 | S02 | 159.7° | 126.4° |
| C04 | C05 | C06 | H10 | 120.7° | 120.0° |
| C04 | C05 | C06 | H11 | 120.7° | 120.0° |
| C05 | C04 | N03 | C08 | 59.9° | 53.6° |
| C04 | C05 | C06 | N09 | 173.3° | 178.6° |
| C04 | C05 | C06 | C07 | 46.6° | 61.3° |
| C05 | C04 | H8 | H9 | 119.4° | 120.3° |
| C04 | C05 | H10 | H11 | 117.8° | 120.1° |
| C04 | C05 | C06 | H12 | 71.1° | 58.6° |
| C04 | N03 | S02 | O01 | 65.1° | 23.6° |
| C04 | N03 | S02 | C08 | 136.0° | 180.0° |
| C04 | N03 | S02 | O22 | 178.8° | 156.5° |
| N03 | C04 | C05 | C06 | 54.2° | 54.6° |
| C04 | N03 | C08 | C07 | 61.4° | 53.7° |
| N03 | C04 | H8 | H9 | 119.5° | 120.4° |
| N03 | C04 | C05 | H10 | 174.9° | 174.6° |
| N03 | C04 | C05 | H11 | 66.5° | 65.3° |
| C04 | N03 | C08 | H15 | 178.6° | 66.2° |
| C04 | N03 | C08 | H16 | 58.7° | 173.5° |
| O01 | S02 | N03 | O22 | 116.1° | 132.9° |
| O01 | S02 | N03 | C08 | 158.9° | 156.4° |
| S02 | N03 | C08 | C07 | 155.8° | 126.3° |
| S02 | N03 | C04 | H8 | 39.5° | 6.6° |
| S02 | N03 | C04 | H9 | 80.2° | 113.9° |
| S02 | N03 | C08 | H15 | 35.8° | 113.8° |
| S02 | N03 | C08 | H16 | 84.1° | 6.5° |
| O22 | S02 | N03 | C08 | 42.8° | 23.5° |
| C05 | C06 | C07 | C08 | 48.9° | 61.4° |
| C05 | C06 | N09 | C10 | 73.8° | 63.2° |
| C05 | C06 | N09 | C07 | 121.8° | 120.1° |
| C05 | C06 | N09 | H12 | 113.1° | 119.9° |
| C05 | C06 | C07 | H12 | 117.6° | 119.9° |
| C05 | C06 | N09 | C13 | 170.8° | 176.0° |
| C06 | C05 | C04 | H8 | 174.4° | 174.4° |
| C06 | C05 | C04 | H9 | 66.0° | 65.2° |
| C06 | C05 | H10 | H11 | 117.8° | 120.0° |
| C05 | C06 | C07 | H13 | 71.9° | 178.7° |
| C05 | C06 | C07 | H14 | 169.7° | 58.7° |
| N03 | C08 | C07 | H15 | 120.0° | 119.8° |
| N03 | C08 | C07 | H16 | 120.0° | 119.9° |
| N03 | C08 | C07 | C06 | 58.2° | 54.7° |
| C08 | N03 | C04 | H8 | 180.0° | 173.4° |
| C08 | N03 | C04 | H9 | 60.3° | 66.1° |
| N03 | C08 | C07 | H13 | 62.6° | 174.6° |
| N03 | C08 | C07 | H14 | 179.1° | 65.3° |
| N03 | C08 | H15 | H16 | 119.9° | 120.4° |
| C08 | C07 | C06 | N09 | 164.7° | 178.6° |
| C08 | C07 | C06 | H13 | 120.8° | 120.0° |
| C08 | C07 | C06 | H14 | 120.8° | 120.0° |
| C08 | C07 | C06 | H12 | 68.7° | 58.6° |
| C08 | C07 | H13 | H14 | 117.5° | 120.2° |
| C07 | C08 | H15 | H16 | 119.9° | 120.3° |
| N09 | C10 | C11 | H1 | 120.0° | 119.5° |
| N09 | C10 | C11 | H2 | 120.0° | 119.4° |
| C10 | N09 | C06 | C13 | 115.4° | 120.8° |
| C10 | N09 | C06 | C07 | 164.4° | 176.7° |
| N09 | C10 | C11 | C12 | 5.6° | 22.3° |
| C10 | N09 | C13 | C12 | 23.9° | 24.1° |
| N09 | C10 | H1 | H2 | 120.0° | 121.1° |
| C10 | N09 | C13 | H3 | 143.5° | 94.8° |
| C10 | N09 | C13 | H4 | 95.6° | 142.9° |
| C10 | N09 | C06 | H12 | 39.3° | 56.7° |
| N09 | C10 | C11 | H17 | 125.4° | 96.1° |
| N09 | C10 | C11 | H18 | 114.3° | 140.7° |
| C11 | C10 | N09 | C06 | 136.0° | 123.2° |
| C11 | C10 | N09 | C13 | 17.9° | 1.0° |
| C10 | C11 | C12 | H17 | 119.9° | 118.4° |
| C10 | C11 | C12 | H18 | 119.9° | 118.4° |
| C10 | C11 | C12 | C13 | 9.9° | 35.7° |
| C11 | C10 | H1 | H2 | 120.0° | 121.1° |
| C10 | C11 | H17 | H18 | 120.5° | 123.2° |
| C10 | C11 | C12 | H19 | 129.3° | 82.4° |
| C10 | C11 | C12 | H20 | 109.5° | 153.7° |
| N09 | C06 | C07 | H12 | 126.7° | 120.0° |
| C06 | N09 | C13 | C12 | 145.9° | 146.4° |
| C06 | N09 | C10 | H1 | 16.0° | 117.3° |
| C06 | N09 | C10 | H2 | 104.0° | 3.8° |
| C06 | N09 | C13 | H3 | 94.5° | 27.6° |
| C06 | N09 | C13 | H4 | 26.4° | 94.8° |
| N09 | C06 | C05 | H10 | 66.0° | 58.6° |
| N09 | C06 | C05 | H11 | 52.6° | 61.4° |
| N09 | C06 | C07 | H13 | 43.9° | 58.6° |
| N09 | C06 | C07 | H14 | 74.5° | 61.4° |
| C07 | C06 | N09 | C13 | 49.1° | 55.9° |
| C07 | C06 | C05 | H10 | 167.3° | 178.7° |
| C07 | C06 | C05 | H11 | 74.1° | 58.6° |
| C06 | C07 | H13 | H14 | 117.6° | 120.0° |
| C06 | C07 | C08 | H15 | 178.3° | 65.2° |
| C06 | C07 | C08 | H16 | 61.8° | 174.6° |
| N09 | C13 | C12 | C11 | 20.8° | 37.1° |
| N09 | C13 | C12 | H3 | 119.6° | 118.8° |
| N09 | C13 | C12 | H4 | 119.6° | 118.9° |
| C13 | N09 | C10 | H1 | 102.1° | 120.4° |
| C13 | N09 | C10 | H2 | 137.9° | 118.5° |
| N09 | C13 | H3 | H4 | 121.3° | 122.4° |
| C13 | N09 | C06 | H12 | 76.1° | 64.1° |
| N09 | C13 | C12 | H19 | 140.3° | 81.0° |
| N09 | C13 | C12 | H20 | 98.6° | 155.1° |
| C11 | C12 | C13 | H19 | 119.4° | 118.1° |
| C11 | C12 | C13 | H20 | 119.5° | 118.1° |
| C12 | C11 | C10 | H1 | 114.4° | 97.1° |
| C12 | C11 | C10 | H2 | 125.6° | 141.7° |
| C11 | C12 | C13 | H3 | 140.4° | 81.8° |
| C11 | C12 | C13 | H4 | 98.7° | 156.0° |
| C12 | C11 | H17 | H18 | 120.4° | 123.2° |
| C11 | C12 | H19 | H20 | 121.6° | 123.9° |
| C12 | C13 | H3 | H4 | 121.3° | 122.2° |
| C13 | C12 | C11 | H17 | 109.9° | 82.7° |
| C13 | C12 | C11 | H18 | 129.8° | 154.0° |
| C13 | C12 | H19 | H20 | 121.6° | 123.9° |
| H1 | C10 | C11 | H17 | 5.4° | 144.5° |
| H1 | C10 | C11 | H18 | 125.7° | 21.2° |
| H2 | C10 | C11 | H17 | 114.6° | 23.3° |
| H2 | C10 | C11 | H18 | 5.7° | 99.9° |
| H3 | C13 | C12 | H19 | 100.2° | 160.1° |
| H3 | C13 | C12 | H20 | 21.0° | 36.3° |
| H4 | C13 | C12 | H19 | 20.7° | 37.9° |
| H4 | C13 | C12 | H20 | 141.8° | 85.9° |
| H5 | C15 | C16 | H21 | 0.1° | 0.2° |
| H6 | C20 | C21 | H7 | 1.4° | 0.2° |
| H8 | C04 | C05 | H10 | 64.9° | 65.6° |
| H8 | C04 | C05 | H11 | 53.7° | 54.5° |
| H9 | C04 | C05 | H10 | 54.8° | 54.8° |
| H9 | C04 | C05 | H11 | 173.3° | 174.9° |
| H10 | C05 | C06 | H12 | 49.7° | 61.3° |
| H11 | C05 | C06 | H12 | 168.2° | 178.6° |
| H12 | C06 | C07 | H13 | 170.5° | 61.4° |
| H12 | C06 | C07 | H14 | 52.1° | 178.6° |
| H13 | C07 | C08 | H15 | 57.5° | 54.8° |
| H13 | C07 | C08 | H16 | 177.4° | 65.5° |
| H14 | C07 | C08 | H15 | 60.9° | 174.9° |
| H14 | C07 | C08 | H16 | 59.0° | 54.6° |
| H17 | C11 | C12 | H19 | 9.5° | 159.2° |
| H17 | C11 | C12 | H20 | 130.6° | 35.4° |
| H18 | C11 | C12 | H19 | 110.8° | 35.9° |
| H18 | C11 | C12 | H20 | 10.3° | 87.9° |
